Sökning: "Hybrid Functional"

Visar resultat 1 - 5 av 203 avhandlingar innehållade orden Hybrid Functional.

  1. 1. Atomistic modelling of functional solid oxides for industrial applications : Density Functional Theory, hybrid functional and GW-based studies

    Författare :Cecilia Århammar; Rajeev Ahuja; Steven Louie; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; density functional theory; oxides; GW; Condensed matter physics; Kondenserade materiens fysik; Magnetism; Magnetism; Defects and diffusion; Defekter och diffusion;

    Sammanfattning : In this Thesis a set of functional solid oxides for industrial applications have been addressed by first principles and thermodynamical modelling. More specificially, measurable quantities such as Gibbs free energy, geometry and electronic structure have been calculated and compared when possible with experimental data. LÄS MER

  3. 2. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

    Författare :Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER

  4. 3. Novel writing and moral philosophy as aspects of a single struggle : Iris Murdoch's hybrid novels

    Författare :Anna Victoria Hallberg; Lars-Åke Skalin; Beata Agrell; Anniken Greve; Örebro universitet; []
    Nyckelord :HUMANIORA; HUMANITIES; Iris Murdoch; hybrid novel; philosophical novel; morality; viva-voce; epiphany; plot; Plato; Wittgenstein; HUMANITIES and RELIGION; HUMANIORA och RELIGIONSVETENSKAP; Literature; Litteraturvetenskap; Litteraturvetenskap; Literature;

    Sammanfattning : This investigation pursues a thesis, namely that moral philosopher and novelist Iris Murdoch was a writer of hybrid novels. Murdoch’s novels are hybrid constructions where she tries to make reflections on moral intuitions discernible and experienced within the novels’ own “system”. LÄS MER

  5. 4. Securing functional programs with floating-label information-flow control

    Författare :Pablo Buiras; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; covert timing channels; LIO; concurrency; type-level programming; floating-label; Haskell; internal timing; dynamic enforcement; DC labels; dynamic policies; lazy evaluation; information-flow control; cache-based attacks; language-based security; hybrid enforcement; flow-sensitivity; functional programming; privileges;

    Sammanfattning : The work presented in this thesis focuses on information-flow control systems for functional programs, particularly on the LIO library in Haskell. The thesis considers threemain aspects in this area: timing covert channels, dynamic policies andenforcement mechanisms that improve precision of the analysis. LÄS MER

  7. 5. Cellulose Nanofibril-based Hybrid Materials : Eco-friendly design towards separation and packaging applications

    Författare :Luis Valencia; Aji Mathew; Olli Ikkala; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Cellulose nanofibrils; hybrid materials; membranes; aerogels; separation; food packaging; Materials Chemistry; materialkemi;

    Sammanfattning : Nanocellulose has been lately considered as the “Holy-Grail” in the design of sustainable materials due to its bio-origin and an unprecedented combination of prominent features, including good mechanical properties, anisotropy and versatile surface chemistry. In addition, nanocellulose in the form of cellulose nanofibrils, can adopt variable structures and morphologies depending on the processing technique, such as aerogels, films and monoliths. LÄS MER